Getting started in computational quantum chemistry

Yazar: de Visser, Sam P.
Baskı/Yayın Bilgisi 2013

How Are Substrate Binding and Catalysis Affected by Mutating Glu(127) and Arg(161) in Prolyl-4-hydroxylase? A QM/MM and MD Study

Yazar: Timmins, Amy, de Visser, Sam P.
Yayımlandı Front Chem (2017)

Editorial: Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications

Yazar: Hofer, Thomas S., de Visser, Sam P.
Yayımlandı Front Chem (2018)

Alkyl Chain Growth on a Transition Metal Center: How Does Iron Compare to Ruthenium and Osmium?

Yazar: Sainna, Mala A., de Visser, Sam P.
Yayımlandı Int J Mol Sci (2015)

Challenging Density Functional Theory Calculations with Hemes and Porphyrins

Yazar: de Visser, Sam P., Stillman, Martin J.
Yayımlandı Int J Mol Sci (2016)

Product Distributions of Cytochrome P450 OleT(JE) with Phenyl-Substituted Fatty Acids: A Computational Study

Yazar: Lin, Yen-Ting, de Visser, Sam P.
Yayımlandı Int J Mol Sci (2021)

Cysteine protease inhibition by nitrile-based inhibitors: a computational study

Yazar: Quesne, Matthew G., Ward, Richard A., de Visser, Sam P.
Baskı/Yayın Bilgisi 2013

Lignin Biodegradation by a Cytochrome P450 Enzyme: A Computational Study into Syringol Activation by GcoA

Yazar: Ali, Hafiz Saqib, Henchman, Richard H., de Visser, Sam P.
Yayımlandı Chemistry (2020)

Mechanism of S-oxygenation by a cysteine dioxygenase model complex

Yazar: Kumar, Devesh, Sastry, G. Narahari, Goldberg, David P., de Visser, Sam P.
Baskı/Yayın Bilgisi 2011

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes**

Yazar: Sahoo, Dipankar, Quesne, Matthew G, de Visser, Sam P, Rath, Sankar Prasad
Yayımlandı Angew Chem Weinheim Bergstr Ger (2015)

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes**

Yazar: Sahoo, Dipankar, Quesne, Matthew G, de Visser, Sam P, Rath, Sankar Prasad
Yayımlandı Angew Chem Int Ed Engl (2015)

Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory

Yazar: Fowler, Nicholas J., Blanford, Christopher F., Warwicker, Jim, de Visser, Sam P.
Yayımlandı Chemistry (2017)

Features of reactive cysteines discovered through computation: from kinase inhibition to enrichment around protein degrons

Yazar: Fowler, Nicholas J., Blanford, Christopher F., de Visser, Sam P., Warwicker, Jim
Yayımlandı Sci Rep (2017)

Bioengineering of Cytochrome P450 OleT(JE): How Does Substrate Positioning Affect the Product Distributions?

Yazar: Cantú Reinhard, Fabián G., Lin, Yen-Ting, Stańczak, Agnieszka, de Visser, Sam P.
Yayımlandı Molecules (2020)

Differences and Comparisons of the Properties and Reactivities of Iron(III)–hydroperoxo Complexes with Saturated Coordination Sphere

Yazar: Faponle, Abayomi S, Quesne, Matthew G, Sastri, Chivukula V, Banse, Frédéric, de Visser, Sam P
Yayımlandı Chemistry (2015)

Nitrogen Reduction to Ammonia on a Biomimetic Mononuclear Iron Centre: Insights into the Nitrogenase Enzyme

Yazar: Kaczmarek, Monika A., Malhotra, Abheek, Balan, G. Alex, Timmins, Amy, de Visser, Sam P.
Yayımlandı Chemistry (2017)

Does Substrate Positioning Affect the Selectivity and Reactivity in the Hectochlorin Biosynthesis Halogenase?

Yazar: Timmins, Amy, Fowler, Nicholas J., Warwicker, Jim, Straganz, Grit D., de Visser, Sam P.
Yayımlandı Front Chem (2018)

DNA Damage: Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes

Yazar: Quesne, Matthew G, Latifi, Reza, Gonzalez-Ovalle, Luis E, Kumar, Devesh, de Visser, Sam P
Baskı/Yayın Bilgisi 2014

How Does Replacement of the Axial Histidine Ligand in Cytochrome c Peroxidase by N(δ)-Methyl Histidine Affect Its Properties and Functions? A Computational Study

Yazar: Lee, Calvin W. Z., Mubarak, M. Qadri E., Green, Anthony P., de Visser, Sam P.
Yayımlandı Int J Mol Sci (2020)

Axial and equatorial ligand effects on biomimetic cysteine dioxygenase model complexes

Yazar: Gonzalez-Ovalle, Luis E., Quesne, Matthew G., Kumar, Devesh, Goldberg, David P., de Visser, Sam P.
Baskı/Yayın Bilgisi 2012